[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Approval requested for CIF Core 2.1
- To: Multiple recipients of list <comcifs-l@iucr.org>
- Subject: Approval requested for CIF Core 2.1
- From: Brian McMahon <bm@iucr.org>
- Date: Fri, 12 Feb 1999 17:18:12 GMT
Dear COMCIFS On behalf of the Core Dictionary Management Group, I request formal approval for version 2.1 of the core CIF dictionary. The dictionary is available by anonymous ftp from the URL ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic The discussions leading to the final form of the dictionary may be consulted at the archive of the coreDMG discussion list http://www.iucr.org/iucr-top/lists/coredmg/ Full members of COMCIFS should register their approval within one month; a response by the end of February would be greatly appreciated. For general information I append the log of changes from version 2.0.1, the last approved version. Regards Brian _______________________________________________________________________________ Brian McMahon tel: +44 1244 342878 Research and Development Officer fax: +44 1244 314888 International Union of Crystallography e-mail: bm@iucr.ac.uk 5 Abbey Square, Chester CH1 2HU, England bm@iucr.org _______________________________________________________________________________ 1996-11-27 Release version 2.0. IUCr 1997-01-20 BMcM: Some small changes thanks to PMDF. Double space after period at end of sentence changed to single space throughout; _citation_database_id_Medline _diffrn_detector_type moved to correct alphabetic sequence; space introduced between sentences in definition of _citation_journal_id_CSD; some other minor grammatical changes 1997-10-30 BMcM: (changes to align with Acta C Notes for Authors) Obsoleted *_obs_* entries in REFLNS and REFINE_LS categories and replaced with *_gt_*; obsoleted _refine_ls_shift/esd_ by _refine_ls_shift/su_; obsoleted _atom_site_thermal_displace_type by *_adp_type 1997-11-05 BMcM: (changes to align with Acta C Notes for Authors) Added _diffrn_detector_area_resol_mean, _diffrn_measured_fraction_theta_max and *_full, _diffrn_reflns_theta_full 1997-11-05 BMcM: Added _reflns_number_Friedel; changed various *_obs items in examples to *_gt equivalents and likewise for other obsoleted items 1997-11-24 BMcM: Slightly changed wording of _reflns_number_Friedel and _reflns_threshold_expression at suggestion of I.D.Brown. Modified definition of _refine_ls_abs_structure_Flack and changed the text of the example in category REFINE at the request of H.D.Flack. 1997-12-08 BMcM: Removed the phrase "(enantiomorph or polarity)" from _refine_ls_abs_structure_Flack and *_Rogers because "absolute structure" is a phrase uniquely defined (H.D.Flack) 1997-12-08 BMcM: Several instances of \s changed to u 1997-12-08 BMcM: Modified definitions of _reflns_number_total and *_Friedel (after H.D.Flack) to clarify the distinction between crystal-class and Laue-symmetry independent reflection sets 1997-12-08 BMcM: Added _chemical_absolute_configuration and _chemical_optical_rotation (H.D.Flack) 1998-08-04 BMcM: Moved _diffrn_pressure_history and _diffrn_thermal_history from draft msCIF dictionary to core as _exptl_crystal_pressure_history and _exptl_crystal_thermal_history (G. Madariaga/I.D.Brown) Moved _diffrn_symmetry_description and REFINE_LS_CLASS from draft msCIF dictionary to core (G. Madariaga/I.D.Brown) 1998-08-04 BMcM: Minor rewordings of _refine_ls_R_Fsqd_factor, _refine_ls_R_I_factor, various definitions referring to F_calc in electrons, and _reflns_shell_number_unique_* (I.D.Brown) 1998-08-04 BMcM: added _reflns_Friedel_coverage (H.D.Flack/S.R.Hall) 1998-08-04 BMcM: changed formula for F(000) (from F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ to F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ ) (H.D.Flack) 1998-08-04 BMcM: added 'syn' and 'unk' as enumerations to _chemical_absolute_configuration (H.D.Flack/A.Linden) 1998-09-02 BMcM: added _exptl_crystal_size_length and modified slightly the definition of _exptl_crystal_size_ (W.Clegg/I.D.Brown) Added _diffrn_attenuator_material (I.D.Brown) Added sentence explaining the physical meaning of the _enumeration_range to _refine_ls_abs_structure_Flack (H.D.Flack) Some rewording in _chemical_absolute_configuration implying that for absolute configuration determination the measurement and reporting of the optical rotation in solution are considered mandatory. (H.D.Flack) Some rewording in _reflns_number_total and *_gt to clarify the inclusion of Friedel reflections; addition of _reflns_Friedel_coverage; deletion of _reflns_number_Friedel (H.D.Flack/S.R.Hall) Further minor rewording to _reflns_shell_number_unique_all, *_gt, *_obs (H.D.Flack) 1998-09-10 BMcM: transferred _diffrn_reflns_number_of_classes and the categories DIFFRN_REFLNS_CLASS, REFLNS_CLASS and REFLNS_SHELL_CLASS from the draft msCIF dictionary; added _diffrn_refln_class_code and _refln_class_code to link individual reflections to their related categories. 1998-12-08 BMcM: implemented H.D. Flack's reworking of DIFFRN_REFLNS_CLASS, REFLNS_CLASS, REFLNS_SHELL_CLASS and REFINE_LS_CLASS, deleting the latter two; removed _diffrn_reflns_number_of_classes. 1998-12-15 BMcM: completed the above reworking; fixed embarrassing typo for _related_function 1999-01-16 BMcM: coreDMG review of version 2.1beta5. Numerous small changes from I.D.Brown, the most significant being: _atom_site_occupancy definition clarifies how to impose an experimental uncertainty on the _enumeration_range; _atom_site_U_iso_or_equiv enumeration range set to infinity; _atom_type_analytical_mass_% enumeration range set as 0:100; expanded definitions of _diffrn_radiation_probe and *_type to clarify the distinction between these two items; added reference to _exptl_crystal_size to the definition of _exptl_crystal_description, and modified the definition of _exptl_crystal_face_diffr_ ; new data item _refln_d_spacing; clarified the role of _reflns_special_details in specifying whether Friedel pairs have been averaged; Numerous small changes from H.D.Flack, most significantly: removed enumeration range from _diffrn_reflns_counts_ because *_net can go negative; fixed various typos in equations for wR and S; removed reference to Friedel reflections from _refln_symmetry_multiplicity 1999-01-24 BMcM: further revision to wording of _refln_symmetry_multiplicity following discussions by HDF and IDB Numerous small changes from G.Madariaga, most significantly: a instead of A for real-space cell lengths (_atom_site_B_iso_or_equiv and _atom_site_U_iso_or_equiv); _related_function alternate for _atom_site_Cartn_ & _fract_; "or scattering lengths" added to _atom_type_scat_source; deleted incorrect _list_reference in DIFFRN_RADIATION; added rtf to enumeration in _publ_body_format; added enumeration range to _refine_ls_abs_structure_Rogers 1999-02-04 BMcM: fixed some long lines 1999-02-06 BMcM: data names using sigma as an indicator of experimental standard uncertainty replaced by equivalents using the preferred 'u' notation (HDF): _diffrn_refln_intensity_sigma _diffrn_reflns_av_sigmaI/netI _diffrn_reflns_class_av_sgI/I _diffrn_standards_scale_sigma _reflns_shell_meanI_over_sigI_all _reflns_shell_meanI_over_sigI_gt (_reflns_shell_meanI_over_sigI_obs already replaced by *_gt) addition of '_related function alternate' to new data items corresponding to old items with '_related_function replace' (SRH) Example for _citation_journal_id_CSD changed to 0070 to reflect current practice at PDB (F.C.Bernstein) Added _atom_type_scat_dispersion_source (GM) _______________________________________________________________________________
- Prev by Date: Re: Membership
- Next by Date: Re: Approval requested for CIF Core 2.1
- Prev by thread: Re: Membership
- Next by thread: Re: Approval requested for CIF Core 2.1
- Index(es):